4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

C12H17N5O2S — CID 62116978

IUPAC4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(CN)cc1)c1nncn1C
InChIInChI=1S/C12H17N5O2S/c1-9(12-15-14-8-17(12)2)16-20(18,19)11-5-3-10(7-13)4-6-11/h3-6,8-9,16H,7,13H2,1-2H3
InChIKeyLKDGUTWJUITEEE-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.31
Rot. Bonds5

About 4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 62116978) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID62116978
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(CN)cc1)c1nncn1C
InChIInChI=1S/C12H17N5O2S/c1-9(12-15-14-8-17(12)2)16-20(18,19)11-5-3-10(7-13)4-6-11/h3-6,8-9,16H,7,13H2,1-2H3
InChIKeyLKDGUTWJUITEEE-UHFFFAOYSA-N
XLogP0.31
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide
CID 62117160
1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrazole-4-sulfonamide
CID 131938947
1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 62118708
4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 62056450
1-(4-methylphenyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrazole-4-sulfonamide
CID 95354370
5-(methylaminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophene-2-sulfonamide
CID 106004654
2-amino-5-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 62119723
2-(methylamino)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanesulfonamide
CID 62118697
2-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 94638328
2-(ethylamino)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanesulfonamide
CID 62118702
N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 164634288
2-(methylamino)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-3-sulfonamide
CID 62145827

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 62116978) is 4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(CN)cc1)c1nncn1C.
What is the InChIKey of 4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is LKDGUTWJUITEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-9(12-15-14-8-17(12)2)16-20(18,19)11-5-3-10(7-13)4-6-11/h3-6,8-9,16H,7,13H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 62116978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).